Structure Database (LMSD)

Common Name
Withaperuvin B
Systematic Name
17S,20S,22R-4β,5β,6α,17β,20α-pentahydroxy-1-oxo-ergosta-2,14,24-trienolide
Synonyms
LM ID
LMST01160021
Status
Active
Exact Mass
Calculate m/z
502.25667
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IHIHXNCZVACPKN-WOONZQPCSA-N
InChi (Click to copy)
InChI=1S/C28H38O8/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-21(31)28(35)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18,20-22,30-31,33-35H,8,10-13H2,1-5H3/t16-,18-,20-,21-,22+,24-,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1(=O)C=C[C@H](O)[C@@]2(O)[C@@H](O)C[C@@]3([H])C4=CC[C@@](O)([C@](O)(C)[C@]5([H])OC(=O)C(C)=C(C)C5)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Reference
Structures of Withaperuvin B and C, Withanolides of Physalis peruviana Roots
Heterocycles 1970
DOI: 10.3987/R-1982-01-0037

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physalis peruviana (#126903)
Magnoliopsida (#3398)
Structures of Withaperuvin B and C, Withanolides of Physalis peruviana Roots,
Heterocycles, 1970

Other Databases

HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 488.28
Topological Polar Surface Area 146.59
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.20
Molar Refractivity 132.37

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Created at
-
Updated at
17th Feb 2021